Deprecated ChemSpider Record

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ChemSpider 2D Image | (3xi,4xi,7beta,10beta,13alpha)-4,10-Diacetoxy-13-{[3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C47H51NO14

(3ξ,4ξ,7β,10β,13α)-4,10-Diacetoxy-13-{[3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330994 Da
  • ChemSpider ID4479385
  • defined stereocentres - 5 of 11 defined stereocentres


More details:





Date of deprecation: 13:41, Oct 6, 2016
Reason for deprecation: Deprecate record: 6 undefined stereocentres

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3ξ,4ξ,7β,10β,13α)-4,10-Diacetoxy-13-{[3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(3ξ,4ξ,7β,10β,13α)-4,10-Diacetoxy-13-{[3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (4S,4aS,6R,9S,11S)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5- oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester [ACD/Index Name]
Benzoate de (3ξ,4ξ,7β,10β,13α)-4,10-diacétoxy-13-{[3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.0 g/cm3
Boiling Point: 957.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 146.0±0.0 kJ/mol
Flash Point: 532.6±0.0 °C
Index of Refraction: 1.637
Molar Refractivity: 219.3±0.0 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 237939.09
ACD/KOC (pH 5.5): 245498.84
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 237929.69
ACD/KOC (pH 7.4): 245489.14
Polar Surface Area: 221 Å2
Polarizability: 86.9±0.0 10-24cm3
Surface Tension: 68.5±0.0 dyne/cm
Molar Volume: 610.6±0.0 cm3

Click to predict properties on the Chemicalize site






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